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CAS 16733-97-4 LITHIUM CYCLOPENTADIENIDE molecular structure lightbox
CAS RN: 16733-97-4

LITHIUM CYCLOPENTADIENIDE

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  • Product code: starshine_CAS16733-97-4
  • Purity/Analytical Methods: >99.0%
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16733-97-4 / lithium cyclopenta-1,3-diene

Standard CAS: 16733-97-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16733-97-4
Multi CAS
No
Molecular Formula
C5H5Li
Molecular Weight
72.100000
Exact Mass
72.055129
SMILES
[Li+].C1C=CC=[C-]1
InChI
InChI=1S/C5H5.Li/c1-2-4-5-3-1;/h1-5H;/q-1;+1
InChIKey
DBKDYYFPDRPMPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
21.57
TPSA
0.0000

LogP / Solubility

WLOGP
-1.69
MLOGP
-1.5
XLogP3
-1.69
Consensus LogP
-1.63
Log S (ESOL)
0.78
Class (ESOL)
Highly soluble
Log S (Ali)
1.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.27
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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